Cryptophycin 12
| Internal ID | 208da056-55c3-4ff3-b3ac-c3ae8326054c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides |
| IUPAC Name | (2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E)-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H35ClN2O7/c1-17(29(36)37)16-31-28(35)22(15-19-12-13-24(38-3)21(30)14-19)32-25(33)11-7-10-23-18(2)26(34)27(39-23)20-8-5-4-6-9-20/h4-9,11-14,17-18,22-23,26-27,34H,10,15-16H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/b11-7+/t17-,18?,22+,23?,26?,27?/m0/s1 |
| InChI Key | OSTVPMZLVSKYIL-XLXNHWAGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H35ClN2O7 |
| Molecular Weight | 559.00 g/mol |
| Exact Mass | 558.2132792 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| SCHEMBL31294789 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8903 | 89.03% |
| Caco-2 | - | 0.8350 | 83.50% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6032 | 60.32% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9051 | 90.51% |
| P-glycoprotein inhibitior | + | 0.7734 | 77.34% |
| P-glycoprotein substrate | + | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.5913 | 59.13% |
| CYP2C9 inhibition | - | 0.7989 | 79.89% |
| CYP2C19 inhibition | - | 0.6676 | 66.76% |
| CYP2D6 inhibition | - | 0.7648 | 76.48% |
| CYP1A2 inhibition | - | 0.8420 | 84.20% |
| CYP2C8 inhibition | + | 0.7528 | 75.28% |
| CYP inhibitory promiscuity | - | 0.5218 | 52.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6849 | 68.49% |
| Carcinogenicity (trinary) | Non-required | 0.5032 | 50.32% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8684 | 86.84% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.5946 | 59.46% |
| Estrogen receptor binding | + | 0.6463 | 64.63% |
| Androgen receptor binding | + | 0.6421 | 64.21% |
| Thyroid receptor binding | + | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.6910 | 69.10% |
| Aromatase binding | - | 0.5523 | 55.23% |
| PPAR gamma | + | 0.7018 | 70.18% |
| Honey bee toxicity | - | 0.7552 | 75.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5222 | 52.22% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.84% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.69% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.31% | 97.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.92% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.62% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.78% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.75% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.57% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.50% | 99.17% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 90.07% | 97.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.62% | 92.29% |
| CHEMBL5028 | O14672 | ADAM10 | 85.37% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.10% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.30% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.66% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.53% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.24% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.86% | 95.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.15% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 155802250 |
| LOTUS | LTS0224560 |
| wikiData | Q105199322 |